3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide

C44H89N5O7 — CID 177295729

About 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide

3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide (PubChem CID 177295729) has the molecular formula C44H89N5O7 and a molecular weight of 800.22 g/mol. Its IUPAC name is 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide.

Molecular Properties

• Compound Name: 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide
• PubChem CID: 177295729
• Molecular Formula: C44H89N5O7
• Molecular Weight: 800.22 g/mol
• Exact Mass: 799.68
• IUPAC Name: 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide
• SMILES: CCCCCCCCCCNC(=O)C(O)CN(CCO)CCCN(CC(O)C(=O)NCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCC
• InChI: InChI=1S/C44H89N5O7/c1-4-7-10-13-16-19-22-25-29-45-42(54)39(51)36-48(34-35-50)32-28-33-49(37-40(52)43(55)46-30-26-23-20-17-14-11-8-5-2)38-41(53)44(56)47-31-27-24-21-18-15-12-9-6-3/h39-41,50-53H,4-38H2,1-3H3,(H,45,54)(H,46,55)(H,47,56)
• InChIKey: BAVVWYHSNBCCIC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 174.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.22
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide?

The IUPAC name of 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide (CID 177295729) is 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide.

What is the SMILES notation for 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide?

The canonical SMILES for 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide is CCCCCCCCCCNC(=O)C(O)CN(CCO)CCCN(CC(O)C(=O)NCCCCCCCCCC)CC(O)C(=O)NCCCCCCCCCC.

What is the InChIKey of 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide?

The InChIKey is BAVVWYHSNBCCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89N5O7/c1-4-7-10-13-16-19-22-25-29-45-42(54)39(51)36-48(34-35-50)32-28-33-49(37-40(52)43(55)46-30-26-23-20-17-14-11-8-5-2)38-41(53)44(56)47-31-27-24-21-18-15-12-9-6-3/h39-41,50-53H,4-38H2,1-3H3,(H,45,54)(H,46,55)(H,47,56).

What are the key properties of 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide?

3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide has a molecular weight of 800.22 g/mol, XLogP of 5.83, 42 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[bis[3-(decylamino)-2-hydroxy-3-oxopropyl]amino]propyl-(2-hydroxyethyl)amino]-N-decyl-2-hydroxypropanamide is sourced from PubChem (CID 177295729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).